| A1H4S | Name: | 3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine | Formula: | C19 H20 Cl2 N4 | SMILES: | Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4 | InChi: | InChI=1S/C19H20Cl2N4/c1-12-13(11-25-7-5-22-6-8-25)9-17-19(24-12)15(10-23-17)14-3-2-4-16(20)18(14)21/h2-4,9-10,22-23H,5-8,11H2,1H3 | Definition date: | 2024-02-15 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1~{H}-pyrrolo[3,2-b]pyridine |
|
| A1H4T | Name: | (1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine | Formula: | C20 H20 Cl2 N4 | SMILES: | N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3 | InChi: | InChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+ | Definition date: | 2024-02-15 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | (1~{S},5~{R})-8-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine |
|
| A1ADP | Name: | (2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid | Formula: | C23 H27 N5 O8 S | SMILES: | OC(=O)C1NC(SCC1=C)C(C=O)NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1 | InChi: | InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,15-17,19,25,30H,2-3,8-9,11H2,1H3,(H,24,31)(H,26,36)(H,34,35)/t15-,16-,17-,19-/m1/s1 | Definition date: | 2024-01-24 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | (2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid |
|
| HZA | Name: | 2,5,8,11,14,17,20,23,26-nonaoxaoctacosane | Formula: | C19 H40 O9 | SMILES: | CCOCCOCCOCCOCCOCCOCCOCCOCCOC | InChi: | InChI=1S/C19H40O9/c1-3-21-6-7-23-10-11-25-14-15-27-18-19-28-17-16-26-13-12-24-9-8-22-5-4-20-2/h3-19H2,1-2H3 | Definition date: | 2018-07-30 | Last modified: | 2024-03-15 | Release date: | 2024-03-20 | Identifier: | 2,5,8,11,14,17,20,23,26-nonaoxaoctacosane |
|
| WRI | Name: | (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine | Formula: | C21 H23 N3 | SMILES: | NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1 | InChi: | InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1 | Definition date: | 2023-10-10 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine |
|
| VF6 | Name: | ~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide | Formula: | C17 H21 N5 O | SMILES: | CC(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2CCC3CC3 | InChi: | InChI=1S/C17H21N5O/c1-10(23)20-13-7-5-12(6-8-13)15-14(9-4-11-2-3-11)16(18)22-17(19)21-15/h5-8,11H,2-4,9H2,1H3,(H,20,23)(H4,18,19,21,22) | Definition date: | 2023-03-06 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | ~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide |
|
| VFF | Name: | methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate | Formula: | C17 H16 N4 O2 | SMILES: | COC(=O)c1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3 | InChi: | InChI=1S/C17H16N4O2/c1-23-16(22)12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(18)21-17(19)20-14/h5-8,10H,2-3H2,1H3,(H4,18,19,20,21) | Definition date: | 2023-03-06 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate |
|
| U7I | Name: | 2'-deoxy-2'-fluoro-2'-methyluridine | Formula: | C10 H13 F N2 O5 | SMILES: | O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F | InChi: | InChI=1S/C10H13FN2O5/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7-,8-,10-/m1/s1 | Synonyms: | PSI-6206 | Definition date: | 2023-08-30 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 2'-deoxy-2'-fluoro-2'-methyluridine |
|
| WTE | Name: | N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide | Formula: | C34 H42 F N3 O7 | SMILES: | Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)C=C1CCOC1=O | InChi: | InChI=1S/C34H42FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,19,22,27-30H,6,9,14-18,20-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/b25-19-/t27-,28+,29+,30+/m1/s1 | Synonyms: | GSK4365096A | Definition date: | 2023-10-12 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide |
|
| VFU | Name: | 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine | Formula: | C16 H15 F3 N4 | SMILES: | Nc1nc(N)c(C=CC2CC2)c(n1)c3ccc(cc3)C(F)(F)F | InChi: | InChI=1S/C16H15F3N4/c17-16(18,19)11-6-4-10(5-7-11)13-12(8-3-9-1-2-9)14(20)23-15(21)22-13/h3-9H,1-2H2,(H4,20,21,22,23)/b8-3+ | Definition date: | 2023-03-06 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine |
|
| Y63 | Name: | 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid | Formula: | C37 H37 F N6 O4 | SMILES: | O=C(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC1 | InChi: | InChI=1S/C37H37FN6O4/c1-2-23-7-3-8-24-9-4-10-27(31(23)24)33-32(38)34-28(19-39-33)35(41-36(40-34)48-22-37-15-5-17-43(37)18-6-16-37)42-20-25-11-12-26(21-42)44(25)29(45)13-14-30(46)47/h1,3-4,7-10,19,25-26H,5-6,11-18,20-22H2,(H,46,47)/t25-,26+ | Definition date: | 2023-06-12 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid |
|
| VH6 | Name: | Plerixafor | Formula: | C28 H54 N8 | SMILES: | C1NCCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCNC1 | InChi: | InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | Synonyms: | 1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane) | Definition date: | 2023-09-12 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane) |
|
| XUC | Name: | 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine | Formula: | C21 H26 Cl N3 | SMILES: | Clc1ccc(C[CH]2CCCN2C3CCN(CC3)c4ccccn4)cc1 | InChi: | InChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)16-20-4-3-13-25(20)19-10-14-24(15-11-19)21-5-1-2-12-23-21/h1-2,5-9,12,19-20H,3-4,10-11,13-16H2/t20-/m1/s1 | Definition date: | 2023-11-13 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine |
|
| XUF | Name: | ~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine | Formula: | C19 H26 Br N3 O S | SMILES: | COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3 | InChi: | InChI=1S/C19H26BrN3OS/c1-24-14-13-22(10-6-16-2-4-17(20)5-3-16)18-7-11-23(12-8-18)19-21-9-15-25-19/h2-5,9,15,18H,6-8,10-14H2,1H3 | Definition date: | 2023-11-13 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | ~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine |
|
| ZF9 | Name: | adenosine 5'-hexaphosphate | Formula: | C10 H19 N5 O22 P6 | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | InChi: | InChI=1S/C10H19N5O22P6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(32-10)1-31-39(21,22)34-41(25,26)36-43(29,30)37-42(27,28)35-40(23,24)33-38(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | Definition date: | 2023-03-09 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 5'-O-[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine |
|
| WK2 | Name: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine | Formula: | C20 H21 N3 O | SMILES: | Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1 | InChi: | InChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22) | Definition date: | 2023-10-05 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | (7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine |
|
| XZ0 | Name: | (2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine | Formula: | C22 H27 Cl2 N3 O | SMILES: | C[CH]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[CH](CO1)Cc4ccc(Cl)cc4 | InChi: | InChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1 | Definition date: | 2023-11-14 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | (2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine |
|
| V7R | Name: | 4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide | Formula: | C12 H18 N2 O3 S | SMILES: | Nc1ccc(cc1)[S](=O)(=O)N[CH]2CC[CH](O)CC2 | InChi: | InChI=1S/C12H18N2O3S/c13-9-1-7-12(8-2-9)18(16,17)14-10-3-5-11(15)6-4-10/h1-2,7-8,10-11,14-15H,3-6,13H2/t10-,11- | Definition date: | 2023-02-24 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide |
|
| YW5 | Name: | 2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one | Formula: | C34 H31 F N4 O | SMILES: | CN1CCC(CC1)c1ccc(cc1)c1ccc2CN(C(c3cccc(F)c3)c3nc4ccccc4[NH]3)C(=O)c2c1 | InChi: | InChI=1S/C34H31FN4O/c1-38-17-15-24(16-18-38)22-9-11-23(12-10-22)25-13-14-27-21-39(34(40)29(27)20-25)32(26-5-4-6-28(35)19-26)33-36-30-7-2-3-8-31(30)37-33/h2-14,19-20,24,32H,15-18,21H2,1H3,(H,36,37)/t32-/m1/s1 | Definition date: | 2023-02-27 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one |
|
| XL0 | Name: | (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate | Formula: | C40 H75 O10 P | SMILES: | O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC/C=CCCCCCC)CCCCCCC/C=CCCCCCCCC | InChi: | InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1 | Definition date: | 2022-11-28 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate |
|
| VB0 | Name: | 5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine | Formula: | C15 H13 F N4 | SMILES: | Nc1nc(N)c(C#CC2CC2)c(n1)c3ccccc3F | InChi: | InChI=1S/C15H13FN4/c16-12-4-2-1-3-10(12)13-11(8-7-9-5-6-9)14(17)20-15(18)19-13/h1-4,9H,5-6H2,(H4,17,18,19,20) | Definition date: | 2023-03-01 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine |
|
| VBJ | Name: | ~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide | Formula: | C16 H17 N5 O2 S | SMILES: | C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(N)c2C#CC3CC3 | InChi: | InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-4-2-3-11(9-12)14-13(8-7-10-5-6-10)15(17)20-16(18)19-14/h2-4,9-10,21H,5-6H2,1H3,(H4,17,18,19,20) | Definition date: | 2023-03-01 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | ~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide |
|
| XMO | Name: | N-hydroxy-5'-O-(2-methylpropanoyl)cytidine | Formula: | C13 H19 N3 O7 | SMILES: | CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O | InChi: | InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 | Synonyms: | Molnupiravir | Definition date: | 2023-08-30 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | N-hydroxy-5'-O-(2-methylpropanoyl)cytidine |
|
| U56 | Name: | N-hydroxycytidine | Formula: | C9 H13 N3 O6 | SMILES: | ONC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O | InChi: | InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1 | Definition date: | 2023-08-30 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | N-hydroxycytidine |
|
| MIQ | Name: | 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione | Formula: | C17 H17 N3 O5 | SMILES: | O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=O)N1CCOCC1 | InChi: | InChI=1S/C17H17N3O5/c21-14-4-3-13(15(22)18-14)20-16(23)11-2-1-10(9-12(11)17(20)24)19-5-7-25-8-6-19/h1-2,9,13H,3-8H2,(H,18,21,22)/t13-/m0/s1 | Definition date: | 2023-08-15 | Last modified: | 2024-03-08 | Release date: | 2024-03-13 | Identifier: | 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione |
|